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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-135.141978
Energy at 298.15K-135.150150
Nuclear repulsion energy84.302113
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3596 3423 1.02      
2 A' 3148 2996 32.98      
3 A' 3092 2943 50.64      
4 A' 2971 2828 165.66      
5 A' 1526 1452 3.86      
6 A' 1505 1432 13.98      
7 A' 1476 1405 1.94      
8 A' 1274 1213 0.09      
9 A' 1191 1134 7.82      
10 A' 965 919 7.37      
11 A' 775 737 132.03      
12 A' 385 366 7.07      
13 A' 269 256 3.17      
14 A" 3148 2996 23.18      
15 A" 3094 2945 23.14      
16 A" 2967 2824 60.62      
17 A" 1526 1453 18.63      
18 A" 1496 1424 2.81      
19 A" 1483 1411 8.19      
20 A" 1448 1378 0.16      
21 A" 1208 1150 31.07      
22 A" 1110 1057 0.43      
23 A" 1042 991 9.25      
24 A" 237 225 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 20466.0 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 19479.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31+G**
ABC
1.16457 0.31205 0.27567

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.578 0.000
H2 -0.768 1.206 0.000
C3 0.026 -0.221 1.209
C4 0.026 -0.221 -1.209
H5 -0.804 -0.946 1.270
H6 -0.804 -0.946 -1.270
H7 0.962 -0.785 1.271
H8 0.962 -0.785 -1.271
H9 -0.022 0.432 2.084
H10 -0.022 0.432 -2.084

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01251.44901.44902.15072.15072.08512.08512.08962.0896
H21.01252.03192.03192.49962.49962.92772.92772.34472.3447
C31.44902.03192.41841.10462.71341.09462.70981.09263.3576
C41.44902.03192.41842.71341.10462.70981.09463.35761.0926
H52.15072.49961.10462.71342.53991.77363.09831.78163.7095
H62.15072.49962.71341.10462.53993.09831.77363.70951.7816
H72.08512.92771.09462.70981.77363.09832.54101.76433.7018
H82.08512.92772.70981.09463.09831.77362.54103.70181.7643
H92.08962.34471.09263.35761.78163.70951.76433.70184.1679
H102.08962.34473.35761.09263.70951.78163.70181.76434.1679

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.074 N1 C3 H7 109.327
N1 C3 H9 109.810 N1 C4 H6 114.074
N1 C4 H8 109.327 N1 C4 H10 109.810
H2 N1 C3 110.003 H2 N1 C4 110.003
C3 N1 C4 113.127 H5 C3 H7 107.511
H5 C3 H9 108.361 H6 C4 H8 107.511
H6 C4 H10 108.361 H7 C3 H9 107.539
H8 C4 H10 107.539
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.360      
2 H 0.295      
3 C -0.421      
4 C -0.421      
5 H 0.135      
6 H 0.135      
7 H 0.160      
8 H 0.160      
9 H 0.159      
10 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.005 -0.407 0.000 1.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.063 -2.383 0.000
y -2.383 -21.581 0.000
z 0.000 0.000 -19.714
Traceless
 xyz
x -0.415 -2.383 0.000
y -2.383 -1.193 0.000
z 0.000 0.000 1.608
Polar
3z2-r23.216
x2-y20.518
xy-2.383
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 57.189
(<r2>)1/2 7.562